2-Benzyl-3-Iodopropanoic Acid

Identification

Name
2-Benzyl-3-Iodopropanoic Acid
Accession Number
DB03441  (EXPT00709)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 290.0976
Monoisotopic: 289.980373016
Chemical Formula
C10H11IO2
InChI Key
CRYXPGIJLMKFPX-VIFPVBQESA-N
InChI
InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
IUPAC Name
(2R)-2-benzyl-3-iodopropanoic acid
SMILES
[H][[email protected]@](CI)(CC1=CC=CC=C1)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarboxypeptidase A1Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
17753867
PubChem Substance
46508084
ChemSpider
16743874
HET
BIP
PDB Entries
1bav

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0576 mg/mLALOGPS
logP3.18ALOGPS
logP3.29ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.6 m3·mol-1ChemAxon
Polarizability22.41 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9874
Blood Brain Barrier+0.9637
Caco-2 permeable+0.8244
P-glycoprotein substrateNon-substrate0.8531
P-glycoprotein inhibitor INon-inhibitor0.9876
P-glycoprotein inhibitor IINon-inhibitor0.9858
Renal organic cation transporterNon-inhibitor0.8828
CYP450 2C9 substrateNon-substrate0.7982
CYP450 2D6 substrateNon-substrate0.9365
CYP450 3A4 substrateNon-substrate0.8024
CYP450 1A2 substrateNon-inhibitor0.6245
CYP450 2C9 inhibitorNon-inhibitor0.9296
CYP450 2D6 inhibitorNon-inhibitor0.911
CYP450 2C19 inhibitorNon-inhibitor0.9415
CYP450 3A4 inhibitorNon-inhibitor0.9333
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9841
Ames testNon AMES toxic0.9038
CarcinogenicityNon-carcinogens0.6419
BiodegradationNot ready biodegradable0.5829
Rat acute toxicity3.0699 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9673
hERG inhibition (predictor II)Non-inhibitor0.9824
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Sub Class
Not Available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Benzene and substituted derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organoiodides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl iodides
Substituents
3-phenylpropanoic-acid / Monocyclic benzene moiety / Benzenoid / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Alkyl halide / Organoiodide / Organohalogen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Carboxypeptidase that catalyzes the release of a C-terminal amino acid, but has little or no action with -Asp, -Glu, -Arg, -Lys or -Pro.
Gene Name
CPA1
Uniprot ID
P15085
Uniprot Name
Carboxypeptidase A1
Molecular Weight
47139.86 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:13